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#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7015639
loop_
_publ_author_name
'Wragg, David S.'
'Fullerton, Grace M.'
'Byrne, Peter J.'
'Slawin, Alexandra M. Z.'
'Warren, John E.'
'Teat, Simon J.'
'Morris, Russell E.'
_publ_section_title
;
 Solvothermal aluminophosphate zeotype synthesis with ionic liquid
 precursors.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4926
_journal_page_last               4932
_journal_paper_doi               10.1039/c0dt01788d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C10 H24 Al4 N2 O20 P5'
_chemical_formula_sum            'C10 H24 Al4 N2 O20 P5'
_chemical_formula_weight         755.08
_chemical_name_common            'compound 1- interrupted sodalite AlPO'
_chemical_name_systematic
;
?
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7754(11)
_cell_length_b                   17.7754(11)
_cell_length_c                   8.8374(6)
_cell_measurement_reflns_used    7999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.76
_cell_measurement_theta_min      2.79
_cell_volume                     2792.3(3)
_computing_cell_refinement       'Bruker Apex'
_computing_data_collection       'Bruker Apex'
_computing_data_reduction        'Bruker Apex'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Platon, (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Channel cut Si (111)'
_diffrn_radiation_source         'Advanced Light Source, station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37535
_diffrn_reflns_theta_full        31.15
_diffrn_reflns_theta_max         31.15
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4407
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1299P)²+6.9094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                3930
_reflns_number_total             4407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01788d.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P-421c
_cod_database_code               7015639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y, x, -z'
'y, -x, -z'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P4 P 0.64474(9) 0.26496(10) 0.2642(2) 0.0232(5) Uani 0.631(4) 1 d P A 2
P4A P 0.67496(14) 0.32212(14) 0.2699(3) 0.0150(7) Uani 0.369(4) 1 d P A 1
O42A O 0.7071(6) 0.3976(5) 0.2753(15) 0.038(3) Uani 0.369(4) 1 d P A 1
P1 P 0.5000 0.5000 0.0000 0.0132(4) Uani 1 4 d S . .
Al2 Al 0.50853(6) 0.37427(6) 0.25181(14) 0.0137(2) Uani 1 1 d . A .
P2 P 0.40270(6) 0.23269(6) 0.23651(15) 0.0235(3) Uani 1 1 d . . .
Al1 Al 0.77420(10) 0.27657(10) 0.01470(18) 0.0294(3) Uani 1 1 d . A .
P3 P 0.5000 0.5000 0.5000 0.0137(4) Uani 1 4 d S . .
O22 O 0.43694(18) 0.31089(17) 0.2203(4) 0.0267(8) Uani 1 1 d . . .
O21 O 0.5910(2) 0.3274(2) 0.2884(5) 0.0336(9) Uani 1 1 d . . .
O1 O 0.8532(3) 0.2680(4) 0.1252(5) 0.0627(18) Uani 1 1 d . . .
O3 O 0.6941(3) 0.2828(3) 0.1267(5) 0.0431(11) Uani 1 1 d . . .
O23 O 0.4839(2) 0.4318(2) 0.4028(4) 0.0263(7) Uani 1 1 d . . .
O41 O 0.6983(2) 0.2638(3) 0.4017(5) 0.0494(13) Uani 1 1 d . . .
O51 O 0.4625(3) 0.1740(2) 0.2566(8) 0.0607(16) Uani 1 1 d . . .
H51 H 0.4901 0.1737 0.1823 0.091 Uiso 1 1 calc R . .
O42 O 0.5999(4) 0.1949(4) 0.2347(15) 0.063(3) Uani 0.631(4) 1 d P A 2
O11 O 0.5194(2) 0.4324(2) 0.0964(4) 0.0289(7) Uani 1 1 d . . .
O2 O 0.7824(3) 0.3559(3) -0.0971(5) 0.0404(10) Uani 1 1 d . . .
N1 N 0.7679(7) 0.5293(7) 0.2530(18) 0.133(3) Uani 1 1 d DU . .
C1 C 0.8229(9) 0.5277(11) 0.142(2) 0.133(3) Uani 1 1 d DU A .
H1A H 0.8264 0.5781 0.1000 0.159 Uiso 1 1 calc R . .
H1B H 0.8045 0.4955 0.0611 0.159 Uiso 1 1 calc R . .
C2 C 0.9002(9) 0.5032(11) 0.177(2) 0.133(3) Uani 1 1 d DU . .
H2A H 0.9379 0.5390 0.1438 0.159 Uiso 1 1 calc R A .
H2B H 0.9115 0.4536 0.1373 0.159 Uiso 1 1 calc R . .
C3 C 0.7064(6) 0.5759(8) 0.238(3) 0.078(5) Uani 0.631(4) 1 d PDU A 1
H3A H 0.6731 0.5559 0.1623 0.118 Uiso 0.631(4) 1 calc PR A 1
H3B H 0.7228 0.6251 0.2078 0.118 Uiso 0.631(4) 1 calc PR A 1
H3C H 0.6804 0.5791 0.3328 0.118 Uiso 0.631(4) 1 calc PR A 1
C3A C 0.7114(13) 0.4873(17) 0.290(4) 0.092(9) Uani 0.369(4) 1 d PDU A 2
H3A1 H 0.6761 0.4856 0.2081 0.138 Uiso 0.369(4) 1 calc PR A 2
H3A2 H 0.6874 0.5077 0.3784 0.138 Uiso 0.369(4) 1 calc PR A 2
H3A3 H 0.7289 0.4373 0.3116 0.138 Uiso 0.369(4) 1 calc PR A 2
C4 C 0.8899(9) 0.5032(11) 0.343(2) 0.133(3) Uani 1 1 d DU A .
H4A H 0.9314 0.5289 0.3922 0.159 Uiso 1 1 calc R . .
H4B H 0.8874 0.4521 0.3813 0.159 Uiso 1 1 calc R . .
C5 C 0.8167(9) 0.5442(10) 0.373(2) 0.133(3) Uani 1 1 d DU A .
H5A H 0.7947 0.5269 0.4672 0.159 Uiso 1 1 calc R . .
H5B H 0.8257 0.5978 0.3807 0.159 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 P4 O42 107.7(3) . . ?
O21 P4 O3 109.2(3) . . ?
O42 P4 O3 109.8(5) . . ?
O21 P4 O41 107.1(3) . . ?
O42 P4 O41 116.9(5) . . ?
O3 P4 O41 105.9(3) . . ?
O42A P4A O3 111.8(5) . . ?
O42A P4A O21 109.1(5) . . ?
O3 P4A O21 110.4(3) . . ?
O42A P4A O41 117.8(6) . . ?
O3 P4A O41 104.7(3) . . ?
O21 P4A O41 102.5(3) . . ?
O11 P1 O11 108.50(14) 3_665 7_565 ?
O11 P1 O11 111.4(3) 3_665 . ?
O11 P1 O11 108.49(14) 7_565 . ?
O11 P1 O11 108.50(14) 3_665 6_655 ?
O11 P1 O11 111.4(3) 7_565 6_655 ?
O11 P1 O11 108.49(14) . 6_655 ?
O21 Al2 O22 110.12(18) . . ?
O21 Al2 O11 110.14(19) . . ?
O22 Al2 O11 110.2(2) . . ?
O21 Al2 O23 110.9(2) . . ?
O22 Al2 O23 108.85(18) . . ?
O11 Al2 O23 106.65(18) . . ?
O51 P2 O1 108.2(4) . 2_455 ?
O51 P2 O2 111.3(3) . 7_565 ?
O1 P2 O2 109.8(3) 2_455 7_565 ?
O51 P2 O22 111.3(2) . . ?
O1 P2 O22 108.5(3) 2_455 . ?
O2 P2 O22 107.8(2) 7_565 . ?
O1 Al1 O41 110.3(3) . 8_544 ?
O1 Al1 O2 109.2(3) . . ?
O41 Al1 O2 109.7(2) 8_544 . ?
O1 Al1 O3 110.6(2) . . ?
O41 Al1 O3 107.1(3) 8_544 . ?
O2 Al1 O3 110.0(2) . . ?
O23 P3 O23 108.80(14) . 7_566 ?
O23 P3 O23 110.8(3) . 3_665 ?
O23 P3 O23 108.80(14) 7_566 3_665 ?
O23 P3 O23 108.80(14) . 6_656 ?
O23 P3 O23 110.8(3) 7_566 6_656 ?
O23 P3 O23 108.80(14) 3_665 6_656 ?
P2 O22 Al2 151.2(2) . . ?
P4 O21 P4A 45.35(16) . . ?
P4 O21 Al2 152.6(3) . . ?
P4A O21 Al2 149.0(3) . . ?
P2 O1 Al1 160.0(3) 2 . ?
P4A O3 P4 44.82(17) . . ?
P4A O3 Al1 134.7(4) . . ?
P4 O3 Al1 155.2(3) . . ?
P3 O23 Al2 149.3(3) . . ?
P4 O41 P4A 42.66(16) . . ?
P4 O41 Al1 162.3(4) . 8_545 ?
P4A O41 Al1 123.8(4) . 8_545 ?
P2 O51 H51 109.5 . . ?
P1 O11 Al2 153.7(3) . . ?
P2 O2 Al1 154.2(4) 6_655 . ?
C3A N1 C3 75.9(17) . . ?
C3A N1 C1 136(2) . . ?
C3 N1 C1 120.1(15) . . ?
C3A N1 C5 114(2) . . ?
C3 N1 C5 116.9(16) . . ?
C1 N1 C5 96.0(13) . . ?
N1 C1 C2 120.8(16) . . ?
N1 C1 H1A 107.1 . . ?
C2 C1 H1A 107.1 . . ?
N1 C1 H1B 107.1 . . ?
C2 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
C1 C2 C4 95.5(15) . . ?
C1 C2 H2A 112.6 . . ?
C4 C2 H2A 112.6 . . ?
C1 C2 H2B 112.6 . . ?
C4 C2 H2B 112.6 . . ?
H2A C2 H2B 110.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C3A H3A1 109.5 . . ?
N1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2 C4 C5 106.2(16) . . ?
C2 C4 H4A 110.5 . . ?
C5 C4 H4A 110.5 . . ?
C2 C4 H4B 110.5 . . ?
C5 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 C4 108.1(14) . . ?
N1 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
N1 C5 H5B 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P4 O21 1.480(4) . ?
P4 O42 1.501(7) . ?
P4 O3 1.531(5) . ?
P4 O41 1.544(5) . ?
P4A O42A 1.459(9) . ?
P4A O3 1.485(5) . ?
P4A O21 1.504(4) . ?
P4A O41 1.614(6) . ?
P1 O11 1.513(3) 3_665 ?
P1 O11 1.513(3) 7_565 ?
P1 O11 1.513(3) . ?
P1 O11 1.513(3) 6_655 ?
Al2 O21 1.717(3) . ?
Al2 O22 1.722(3) . ?
Al2 O11 1.729(4) . ?
Al2 O23 1.737(4) . ?
P2 O51 1.500(4) . ?
P2 O1 1.506(4) 2_455 ?
P2 O2 1.510(4) 7_565 ?
P2 O22 1.524(3) . ?
Al1 O1 1.718(5) . ?
Al1 O41 1.723(5) 8_544 ?
Al1 O2 1.728(4) . ?
Al1 O3 1.738(5) . ?
P3 O23 1.513(3) . ?
P3 O23 1.513(3) 7_566 ?
P3 O23 1.513(3) 3_665 ?
P3 O23 1.513(3) 6_656 ?
O1 P2 1.506(4) 2 ?
O41 Al1 1.723(5) 8_545 ?
O51 H51 0.8200 . ?
O2 P2 1.510(4) 6_655 ?
N1 C3A 1.294(17) . ?
N1 C3 1.379(12) . ?
N1 C1 1.387(14) . ?
N1 C5 1.394(15) . ?
C1 C2 1.474(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.479(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C4 C5 1.514(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O51 H51 O42 0.82 2.04 2.478(9) 112.9 .
